(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione

C14H16O3 — CID 162882784

IUPAC(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione
SMILESCC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)C1=O
InChIInChI=1S/C14H16O3/c1-5-14(4)12(15)6-10-8(2)9(3)17-7-11(10)13(14)16/h6-7H,5H2,1-4H3/t14-/m0/s1
InChIKeyOTLNUMPEFWCDSV-AWEZNQCLSA-N
MW232.28 g/mol
LogP2.69
Rot. Bonds1

About (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione

(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione (PubChem CID 162882784) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione.

Molecular Properties

Compound Name(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione
PubChem CID162882784
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione
SMILESCC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)C1=O
InChIInChI=1S/C14H16O3/c1-5-14(4)12(15)6-10-8(2)9(3)17-7-11(10)13(14)16/h6-7H,5H2,1-4H3/t14-/m0/s1
InChIKeyOTLNUMPEFWCDSV-AWEZNQCLSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione?
The IUPAC name of (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione (CID 162882784) is (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione.
What is the SMILES notation for (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione?
The canonical SMILES for (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione is CC[C@@]1(C)C(=O)C=C2C(=COC(C)=C2C)C1=O.
What is the InChIKey of (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione?
The InChIKey is OTLNUMPEFWCDSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O3/c1-5-14(4)12(15)6-10-8(2)9(3)17-7-11(10)13(14)16/h6-7H,5H2,1-4H3/t14-/m0/s1.
What are the key properties of (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione?
(7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione has a molecular weight of 232.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-3,4,7-trimethylisochromene-6,8-dione is sourced from PubChem (CID 162882784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).